q3_core_module.cpp File Reference

#include <stdexcept>
#include <string>
#include <vector>
#include <nanobind/nanobind.h>
#include <nanobind/stl/string.h>
#include <nanobind/stl/vector.h>
#include "bindings/q3_core_api.hpp"
#include "io/addon_registration.hpp"

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Functions
	NB_MODULE (q3_core, module)

Function Documentation

NB_MODULE()

NB_MODULE	(	q3_core	,
		module
	)

q3_core — nanobind Python extension module.

Exposes run_scf() and run_nscf() as Python callables that invoke the Q3 DFT engine in-process (Mode B) rather than via subprocess (Mode A).

Usage from Python::

import q3_core

# Returns a JSON string (same schema as results.json)
result_json = q3_core.run_scf("path/to/input.yml")
result_json = q3_core.run_nscf("path/to/nscf_input.yml")

Thread safety

The module releases the GIL during C++ computation (nb::call_guard is NOT used here because Q3 is not thread-safe; GIL is held throughout the C++ call to prevent concurrent invocations).

Definition at line 35 of file q3_core_module.cpp.

References q3::addons::register_all().